6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate

C176H204N18O12 — CID 88965304

IUPAC6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate
SMILESCCCCC(CC)CN(CCCCCCOC(=O)CCCCCOc1ccc(C(C)(c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)cc1)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(CCCCCCn3c4ccccc4c4ccccc43)C2=O)cc1
InChIInChI=1S/C176H204N18O12/c1-8-14-62-131(11-4)128-186(143-92-80-134(81-93-143)167-155(125-183)170(137(119-177)120-178)192(173(167)198)110-53-20-17-50-107-189-158-71-41-35-65-149(158)150-66-36-42-72-159(150)189)104-47-23-26-56-116-204-164(195)77-32-29-59-113-201-146-98-86-140(87-99-146)176(7,141-88-100-147(101-89-141)202-114-60-30-33-78-165(196)205-117-57-27-24-48-105-187(129-132(12-5)63-15-9-2)144-94-82-135(83-95-144)168-156(126-184)171(138(121-179)122-180)193(174(168)199)111-54-21-18-51-108-190-160-73-43-37-67-151(160)152-68-38-44-74-161(152)190)142-90-102-148(103-91-142)203-115-61-31-34-79-166(197)206-118-58-28-25-49-106-188(130-133(13-6)64-16-10-3)145-96-84-136(85-97-145)169-157(127-185)172(139(123-181)124-182)194(175(169)200)112-55-22-19-52-109-191-162-75-45-39-69-153(162)154-70-40-46-76-163(154)191/h35-46,65-76,80-103,131-133H,8-34,47-64,77-79,104-118,128-130H2,1-7H3
InChIKeySPCBSXROZNNSDD-UHFFFAOYSA-N
MW2763.68 g/mol
LogP39.71
Rot. Bonds90

About 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate

6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate (PubChem CID 88965304) has the molecular formula C176H204N18O12 and a molecular weight of 2763.68 g/mol. Its IUPAC name is 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate.

Molecular Properties

Compound Name6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate
PubChem CID88965304
Molecular FormulaC176H204N18O12
Molecular Weight2763.68 g/mol
Exact Mass2761.59
IUPAC Name6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate
SMILESCCCCC(CC)CN(CCCCCCOC(=O)CCCCCOc1ccc(C(C)(c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)cc1)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(CCCCCCn3c4ccccc4c4ccccc43)C2=O)cc1
InChIInChI=1S/C176H204N18O12/c1-8-14-62-131(11-4)128-186(143-92-80-134(81-93-143)167-155(125-183)170(137(119-177)120-178)192(173(167)198)110-53-20-17-50-107-189-158-71-41-35-65-149(158)150-66-36-42-72-159(150)189)104-47-23-26-56-116-204-164(195)77-32-29-59-113-201-146-98-86-140(87-99-146)176(7,141-88-100-147(101-89-141)202-114-60-30-33-78-165(196)205-117-57-27-24-48-105-187(129-132(12-5)63-15-9-2)144-94-82-135(83-95-144)168-156(126-184)171(138(121-179)122-180)193(174(168)199)111-54-21-18-51-108-190-160-73-43-37-67-151(160)152-68-38-44-74-161(152)190)142-90-102-148(103-91-142)203-115-61-31-34-79-166(197)206-118-58-28-25-49-106-188(130-133(13-6)64-16-10-3)145-96-84-136(85-97-145)169-157(127-185)172(139(123-181)124-182)194(175(169)200)112-55-22-19-52-109-191-162-75-45-39-69-153(162)154-70-40-46-76-163(154)191/h35-46,65-76,80-103,131-133H,8-34,47-64,77-79,104-118,128-130H2,1-7H3
InChIKeySPCBSXROZNNSDD-UHFFFAOYSA-N
XLogP39.71
TPSA406.14 Ų
H-Bond Donors
H-Bond Acceptors27
Rotatable Bonds90
Heavy Atoms206
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002763.68
LogP ≤ 539.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate?
The IUPAC name of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate (CID 88965304) is 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate.
What is the SMILES notation for 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate?
The canonical SMILES for 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate is CCCCC(CC)CN(CCCCCCOC(=O)CCCCCOc1ccc(C(C)(c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)c2ccc(OCCCCCC(=O)OCCCCCCN(CC(CC)CCCC)c3ccc(C4=C(C#N)C(=C(C#N)C#N)N(CCCCCCn5c6ccccc6c6ccccc65)C4=O)cc3)cc2)cc1)c1ccc(C2=C(C#N)C(=C(C#N)C#N)N(CCCCCCn3c4ccccc4c4ccccc43)C2=O)cc1.
What is the InChIKey of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate?
The InChIKey is SPCBSXROZNNSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C176H204N18O12/c1-8-14-62-131(11-4)128-186(143-92-80-134(81-93-143)167-155(125-183)170(137(119-177)120-178)192(173(167)198)110-53-20-17-50-107-189-158-71-41-35-65-149(158)150-66-36-42-72-159(150)189)104-47-23-26-56-116-204-164(195)77-32-29-59-113-201-146-98-86-140(87-99-146)176(7,141-88-100-147(101-89-141)202-114-60-30-33-78-165(196)205-117-57-27-24-48-105-187(129-132(12-5)63-15-9-2)144-94-82-135(83-95-144)168-156(126-184)171(138(121-179)122-180)193(174(168)199)111-54-21-18-51-108-190-160-73-43-37-67-151(160)152-68-38-44-74-161(152)190)142-90-102-148(103-91-142)203-115-61-31-34-79-166(197)206-118-58-28-25-49-106-188(130-133(13-6)64-16-10-3)145-96-84-136(85-97-145)169-157(127-185)172(139(123-181)124-182)194(175(169)200)112-55-22-19-52-109-191-162-75-45-39-69-153(162)154-70-40-46-76-163(154)191/h35-46,65-76,80-103,131-133H,8-34,47-64,77-79,104-118,128-130H2,1-7H3.
What are the key properties of 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate?
6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate has a molecular weight of 2763.68 g/mol, XLogP of 39.71, 90 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexyl 6-[4-[1,1-bis[4-[6-[6-[4-[1-(6-carbazol-9-ylhexyl)-4-cyano-5-(dicyanomethylidene)-2-oxopyrrol-3-yl]-N-(2-ethylhexyl)anilino]hexoxy]-6-oxohexoxy]phenyl]ethyl]phenoxy]hexanoate is sourced from PubChem (CID 88965304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).